Sodium hippurate - ≥97% , CAS No.532-94-5

CAS: 532-94-5 Cat. No.: S104429 Molecular Weight: 201.15 Beilstein Registry Number: 3638470 EC Number: 208-548-4 PubChem CID: 516953

GRADE & PURITY ≥97%

Synonyms

AKOS015951071 | Hippurate sodium | sodium 2-benzamidoacetate | CCRIS 5812 | Glycine, N-benzoyl-, sodium salt (1:1) | Hippuric acid sodium salt | ?HIPPURIC ACID SODIUM SALT | EINECS 208-548-4 | D78474 | AKOS015888375 | Benzoylaminoacetic acid sodium salt |

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

AKOS015951071 | Hippurate sodium | sodium 2-benzamidoacetate | CCRIS 5812 | Glycine, N-benzoyl-, sodium salt (1:1) | Hippuric acid sodium salt | ?HIPPURIC ACID SODIUM SALT | EINECS 208-548-4 | D78474 | AKOS015888375 | Benzoylaminoacetic acid sodium salt |

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NCC(=O)[O-].[Na+]
• IUPAC Name: sodium;2-benzamidoacetate
• InChIKey: ZBCAZEFVTIBZJS-UHFFFAOYSA-M
• INCHI: 1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)[O-].[Na+]
• WGK Germany: 3
• RTECS: MR8170000
• PubChem CID: 516953
• Molecular Weight: 201.15
• Beilstein: 3638470
• Reaxy-Rn: 3638470

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organic sodium salt - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 186-187°C
• Molecular Weight: 201.150 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.04 Da
• Monoisotopic Mass: 201.04 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Fangyuan Zhou, Shikui Yang, Chao Zhao, Wangwang Liu, Xufeng Yao, Hui Yu, Xiaolian Sun, Yi Liu.  (2021)  γ-Glutamyl transpeptidase-activatable near-infrared nanoassembly for tumor fluorescence imaging-guided photothermal therapy.  Theranostics,      [PMID:34093870] [10.7150/thno.60586]